potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide

C94H102ClF12K7N20O8 — CID 158296334

IUPACpotassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide
SMILESC.C.C.C.C#Cc1ccccc1C(C)C(N)=O.CC(C(N)=O)c1ccccc1C#Cc1nc(Cc2cn[nH]c2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1C#Cc1nc(Cc2cnn(C(=O)OC(C)(C)C)c2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cn[nH]c2)ncc1C(F)(F)F.CC(C)(C)OC(=O)n1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)cn1.[H-].[K+].[K][K].[K][K].[K][K]
InChIInChI=1S/C25H24F3N5O3.C20H20F3N5O.C20H16F3N5O.C14H14ClF3N4O2.C11H11NO.4CH4.7K.H/c1-15(22(29)34)18-8-6-5-7-17(18)9-10-20-19(25(26,27)28)13-30-21(32-20)11-16-12-31-33(14-16)23(35)36-24(2,3)4;2*1-12(19(24)29)15-5-3-2-4-14(15)6-7-17-16(20(21,22)23)11-25-18(28-17)8-13-9-26-27-10-13;1-13(2,3)24-12(23)22-7-8(5-20-22)4-10-19-6-9(11(15)21-10)14(16,17)18;1-3-9-6-4-5-7-10(9)8(2)11(12)13;;;;;;;;;;;;/h5-8,12-15H,11H2,1-4H3,(H2,29,34);2-5,9-12H,6-8H2,1H3,(H2,24,29)(H,26,27);2-5,9-12H,8H2,1H3,(H2,24,29)(H,26,27);5-7H,4H2,1-3H3;1,4-8H,2H3,(H2,12,13);4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;+1;-1
InChIKeyXHOVJCIDNANWHD-UHFFFAOYSA-N
MW2177.10 g/mol
LogP12.39
Rot. Bonds19

About potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide

potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide (PubChem CID 158296334) has the molecular formula C94H102ClF12K7N20O8 and a molecular weight of 2177.10 g/mol. Its IUPAC name is potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide.

Molecular Properties

Compound Namepotassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide
PubChem CID158296334
Molecular FormulaC94H102ClF12K7N20O8
Molecular Weight2177.10 g/mol
Exact Mass2174.51
IUPAC Namepotassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide
SMILESC.C.C.C.C#Cc1ccccc1C(C)C(N)=O.CC(C(N)=O)c1ccccc1C#Cc1nc(Cc2cn[nH]c2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1C#Cc1nc(Cc2cnn(C(=O)OC(C)(C)C)c2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cn[nH]c2)ncc1C(F)(F)F.CC(C)(C)OC(=O)n1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)cn1.[H-].[K+].[K][K].[K][K].[K][K]
InChIInChI=1S/C25H24F3N5O3.C20H20F3N5O.C20H16F3N5O.C14H14ClF3N4O2.C11H11NO.4CH4.7K.H/c1-15(22(29)34)18-8-6-5-7-17(18)9-10-20-19(25(26,27)28)13-30-21(32-20)11-16-12-31-33(14-16)23(35)36-24(2,3)4;2*1-12(19(24)29)15-5-3-2-4-14(15)6-7-17-16(20(21,22)23)11-25-18(28-17)8-13-9-26-27-10-13;1-13(2,3)24-12(23)22-7-8(5-20-22)4-10-19-6-9(11(15)21-10)14(16,17)18;1-3-9-6-4-5-7-10(9)8(2)11(12)13;;;;;;;;;;;;/h5-8,12-15H,11H2,1-4H3,(H2,29,34);2-5,9-12H,6-8H2,1H3,(H2,24,29)(H,26,27);2-5,9-12H,8H2,1H3,(H2,24,29)(H,26,27);5-7H,4H2,1-3H3;1,4-8H,2H3,(H2,12,13);4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;+1;-1
InChIKeyXHOVJCIDNANWHD-UHFFFAOYSA-N
XLogP12.39
TPSA421.08 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002177.10
LogP ≤ 512.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide?
The IUPAC name of potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide (CID 158296334) is potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide.
What is the SMILES notation for potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide?
The canonical SMILES for potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide is C.C.C.C.C#Cc1ccccc1C(C)C(N)=O.CC(C(N)=O)c1ccccc1C#Cc1nc(Cc2cn[nH]c2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1C#Cc1nc(Cc2cnn(C(=O)OC(C)(C)C)c2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cn[nH]c2)ncc1C(F)(F)F.CC(C)(C)OC(=O)n1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)cn1.[H-].[K+].[K][K].[K][K].[K][K].
What is the InChIKey of potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide?
The InChIKey is XHOVJCIDNANWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3.C20H20F3N5O.C20H16F3N5O.C14H14ClF3N4O2.C11H11NO.4CH4.7K.H/c1-15(22(29)34)18-8-6-5-7-17(18)9-10-20-19(25(26,27)28)13-30-21(32-20)11-16-12-31-33(14-16)23(35)36-24(2,3)4;2*1-12(19(24)29)15-5-3-2-4-14(15)6-7-17-16(20(21,22)23)11-25-18(28-17)8-13-9-26-27-10-13;1-13(2,3)24-12(23)22-7-8(5-20-22)4-10-19-6-9(11(15)21-10)14(16,17)18;1-3-9-6-4-5-7-10(9)8(2)11(12)13;;;;;;;;;;;;/h5-8,12-15H,11H2,1-4H3,(H2,29,34);2-5,9-12H,6-8H2,1H3,(H2,24,29)(H,26,27);2-5,9-12H,8H2,1H3,(H2,24,29)(H,26,27);5-7H,4H2,1-3H3;1,4-8H,2H3,(H2,12,13);4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;+1;-1.
What are the key properties of potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide?
potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide has a molecular weight of 2177.10 g/mol, XLogP of 12.39, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl 4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-(2-ethynylphenyl)propanamide;hydride;methane;potassiopotassium;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[2-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 158296334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).